[(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate

C43H70O8 — CID 123240482

About [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate

[(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate (PubChem CID 123240482) has the molecular formula C43H70O8 and a molecular weight of 715.02 g/mol. Its IUPAC name is [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate
• PubChem CID: 123240482
• Molecular Formula: C43H70O8
• Molecular Weight: 715.02 g/mol
• Exact Mass: 714.51
• IUPAC Name: [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate
• SMILES: CC[C@H](O)C[C@H](O)CC=C(C)C=C(C)C=C(C)C=CC(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)CC(C)=C[C@@H](C)[C@H](O)C[C@@H](C)O)CC=C(C)C[C@@H]1C
• InChI: InChI=1S/C43H70O8/c1-11-37(45)27-38(46)18-15-28(2)21-31(5)22-29(3)17-20-43(49)50-40-13-12-14-42(48)51-41(19-16-30(4)23-34(40)8)35(9)25-32(6)24-33(7)39(47)26-36(10)44/h15-17,20-22,24,33-41,44-47H,11-14,18-19,23,25-27H2,1-10H3/t33-,34+,35+,36-,37+,38-,39-,40+,41-/m1/s1
• InChIKey: VOCMPGXMAVRLMS-WGBGDGLXSA-N
• XLogP: 8.40
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.02
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate?

The IUPAC name of [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate (CID 123240482) is [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate.

What is the SMILES notation for [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate?

The canonical SMILES for [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate is CC[C@H](O)C[C@H](O)CC=C(C)C=C(C)C=C(C)C=CC(=O)O[C@H]1CCCC(=O)O[C@@H]([C@@H](C)CC(C)=C[C@@H](C)[C@H](O)C[C@@H](C)O)CC=C(C)C[C@@H]1C.

What is the InChIKey of [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate?

The InChIKey is VOCMPGXMAVRLMS-WGBGDGLXSA-N. The full InChI is InChI=1S/C43H70O8/c1-11-37(45)27-38(46)18-15-28(2)21-31(5)22-29(3)17-20-43(49)50-40-13-12-14-42(48)51-41(19-16-30(4)23-34(40)8)35(9)25-32(6)24-33(7)39(47)26-36(10)44/h15-17,20-22,24,33-41,44-47H,11-14,18-19,23,25-27H2,1-10H3/t33-,34+,35+,36-,37+,38-,39-,40+,41-/m1/s1.

What are the key properties of [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate?

[(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate has a molecular weight of 715.02 g/mol, XLogP of 8.40, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (11R,13S)-11,13-dihydroxy-4,6,8-trimethylpentadeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 123240482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).